Cyclohexyl isothiocyanate

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CAS Number

1122-82-3

Synonyms

Isothiocyanatocyclohexane

MDL Number

MFCD00003841

Purity

99%

Smiles

S=C=NC1CCCCC1

Storage Conditions

Store at 2-8°C

Chemical Information

Cyclohexyl isothiocyanate

Isothiocyanato-Cyclohexane is an isothiocyanate.

CAS Number	1122-82-3
PubChem CID	14289
IUPAC Name	isothiocyanatocyclohexane
Molecular Formula	C7H11NS
Molecular Weight	141.24
XLogP	3.4
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	121

SMILES

C1CCC(CC1)N=C=S

InChI

InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

InChIKey

MZSJGCPBOVTKHR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1122-82-3

CID: 14289

Formula: C7H11NS

MW: 141.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	141.24
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	141.06122053
Monoisotopic Mass	141.06122053
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	121
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR28438	Ccycloheptyl isothiocyanate
BIE3007	Erythrosin isothiocyanate
OR30307-01	Propyl isothiocyanate
OR30127-01	Cyclopropyl isothiocyanate
OR1022152-01	Heptyl isothiocyanate
OR1022027	Cyclooctyl isothiocyanate
BUP16721-01	Benzyl isothiocyanate
OR30310-01	Hexyl isothiocyanate
OR1077690	Ethyl Isothiocyanate
OR28695-01	Phenyl isothiocyanate

Catalog	Name
sc-227710	Cyclohexyl isothiocyanate
C31500-01	Cyclohexyl isothiocyanate 97%
AR-D06418-01	Daprodustat Impurity 10 (Cyclohexyl Isothiocyanate)
P3384	Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
C5554-10	Thienyldecyl Isothiocyanate
FF35415-01	Fluorescein isothiocyanate
GDA54216	Cycloheptyl isothiocyanate
CCA39566	Cyclohexylmethyl isothiocyanate
T32532-01	Lactosyl isothiocyanate
T19687-01	Phenylethyl isothiocyanate